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[lammps-users] Thermal/conductivity
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[lammps-users] Thermal/conductivity


From: Neda Rafiee <ne.rafiee@...444...>
Date: Thu, 17 Aug 2017 16:46:16 +0430

Dear users,
I am using fix Thermal/conductivity to measure thermal conductivity of a box of water using Muller-Plathe algorithm. Actually I am swapping one atom every 10 timesteps. when I draw temperature of the first and the middle layers, I see an interesting thing happening... Both layers are increasing in temperature with time.  As you know, I am working with an NVE ensemble and I expect it to conserve energy, but total kinetic energy is increasing in time. Anyone knows why this happens?
Thanks
Neda